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{
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{
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Si\n0.396196 0.564645 0.323914 Si\n0.227537 0.013385 0.201897 Si\n0.738314 0.646726 0.345508 Si\n0.142358 0.439292 0.174001 Si\n0.293150 0.145228 0.340229 Si\n0.272463 0.513385 0.701897 Si\n0.317738 0.974314 0.300913 Si\n0.603804 0.435355 0.676086 Si\n0.261686 0.353274 0.654492 Si\n0.182262 0.474314 0.800913 Si\n0.206850 0.645228 0.840229 Si\n0.682262 0.025686 0.699087 Si\n0.238314 0.853274 0.154492 Si\n0.817738 0.525686 0.199087 Si\n0.706850 0.854772 0.659771 Si\n0.727537 0.486615 0.298103 Si\n0.103804 0.064645 0.823914 Si\n0.761686 0.146726 0.845508 Si\n0.357642 0.939292 0.674001 Si\n0.793150 0.354772 0.159771 Si\n0.772463 0.986615 0.798103 Si\n0.287544 0.677282 0.473982 Ge\n0.766990 0.647314 0.021460 Ge\n0.475556 0.247424 0.491607 Ge\n0.787544 0.822718 0.026018 Ge\n0.735707 0.774383 0.955300 Ge\n0.764293 0.274383 0.455300 Ge\n0.266990 0.852686 0.478540 Ge\n0.235707 0.725617 0.544700 Ge\n0.024444 0.747424 0.991607 Ge\n0.975556 0.252576 0.008393 Ge\n0.712456 0.322718 0.526018 Ge\n0.733010 0.147314 0.521460 Ge\n0.264293 0.225617 0.044700 Ge\n0.212456 0.177282 0.973982 Ge\n0.233010 0.352686 0.978540 Ge\n0.524444 0.752576 0.508393 Ge\n0.765301 0.116107 0.290808 O\n0.504361 0.136546 0.339678 O\n0.295716 0.751510 0.178514 O\n0.772088 0.500893 0.867439 O\n0.778627 0.875449 0.211322 O\n0.204284 0.251510 0.678514 O\n0.761317 0.753184 0.684954 O\n0.276710 0.979509 0.251494 O\n0.479006 0.504134 0.699386 O\n0.813904 0.566340 0.319958 O\n0.695096 0.502068 0.637239 O\n0.723290 0.020491 0.748506 O\n0.227912 0.499107 0.132561 O\n0.278627 0.624551 0.288678 O\n0.751958 0.622114 0.171618 O\n0.976978 0.487518 0.803900 O\n0.313904 0.933660 0.180042 O\n0.726055 0.383117 0.112666 O\n0.971343 0.136097 0.842192 O\n0.748042 0.122114 0.671618 O\n0.261317 0.746816 0.815046 O\n0.792785 0.383907 0.317770 O\n0.776710 0.520491 0.248506 O\n0.265301 0.383893 0.209192 O\n0.523022 0.987518 0.303900 O\n0.251958 0.877886 0.328382 O\n0.234699 0.883893 0.709192 O\n0.248042 0.377886 0.828382 O\n0.707215 0.883907 0.817770 O\n0.520994 0.495866 0.300614 O\n0.773901 0.934590 0.686609 O\n0.738683 0.253184 0.184954 O\n0.297474 0.883952 0.106672 O\n0.795716 0.748490 0.321486 O\n0.028657 0.863903 0.157808 O\n0.273945 0.616883 0.887334 O\n0.304904 0.497932 0.362761 O\n0.226099 0.065410 0.313391 O\n0.004361 0.363454 0.160322 O\n0.704284 0.248490 0.821486 O\n0.727912 0.000893 0.367439 O\n0.995639 0.636546 0.839678 O\n0.186096 0.433660 0.680042 O\n0.726099 0.434590 0.186609 O\n0.686096 0.066340 0.819958 O\n0.202526 0.383952 0.606672 O\n0.804904 0.002068 0.137239 O\n0.797474 0.616048 0.393328 O\n0.734699 0.616107 0.790808 O\n0.471343 0.363903 0.657808 O\n0.238683 0.246816 0.315046 O\n0.528657 0.636097 0.342192 O\n0.226055 0.116883 0.387334 O\n0.272088 0.999107 0.632561 O\n0.979006 0.995866 0.800614 O\n0.273901 0.565410 0.813391 O\n0.702526 0.116048 0.893328 O\n0.495639 0.863454 0.660322 O\n0.292785 0.116093 0.182230 O\n0.223290 0.479509 0.751494 O\n0.476978 0.012482 0.696100 O\n0.207215 0.616093 0.682230 O\n0.221373 0.124551 0.788678 O\n0.023022 0.512482 0.196100 O\n0.195096 0.997932 0.862761 O\n0.020994 0.004134 0.199386 O\n0.721373 0.375449 0.711322 O\n0.773945 0.883117 0.612666 O\n",
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"elements": [
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],
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"density": 3.3514909299702347,
"density_atomic": 0.04292923865735822,
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"formula_full": "Rb56 Si24 Ge16 O68",
"formula_reduced": "Rb14Si6Ge4O17",
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"energy": -959.29854553,
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"updated_at": "2021-11-28T01:34:56.798000Z",
"spacegroup": 14
},
{
"id": "mp-667353",
"created_at": "2022-09-04T14:44:02.563374Z",
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O\n0.343683 0.368230 0.675485 O\n0.824515 0.656317 0.868230 O\n0.099768 0.438300 0.948588 O\n0.849768 0.198588 0.811700 O\n0.599768 0.061700 0.051412 O\n",
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"elements": [
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],
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"formula_full": "Rb12 Ce8 N36 O108",
"formula_reduced": "Rb3Ce2(NO3)9",
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"energy": -1132.41019653,
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"updated_at": "2021-11-28T01:36:21.874000Z",
"spacegroup": 213
},
{
"id": "mp-604327",
"created_at": "2022-09-04T14:46:35.693508Z",
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"updated_at": "2021-11-28T01:37:29.848000Z",
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},
{
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"formula_full": "Cd4 H64 C16 S16 N40 O24",
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"updated_at": "2021-11-28T01:35:43.031000Z",
"spacegroup": 14
},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 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{
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},
{
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"created_at": "2022-09-04T14:44:48.008187Z",
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0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 0.839096 Br\n0.165418 0.173679 0.839096 Br\n0.559380 0.937467 0.369876 O\n0.810496 0.432409 0.369876 O\n0.310496 0.437467 0.369876 O\n0.059380 0.932409 0.369876 O\n0.432409 0.559380 0.369876 O\n0.937467 0.810496 0.369876 O\n0.932409 0.310496 0.369876 O\n0.437467 0.059380 0.369876 O\n0.440620 0.062533 0.630124 O\n0.189504 0.567591 0.630124 O\n0.689504 0.562533 0.630124 O\n0.940620 0.067591 0.630124 O\n0.567591 0.440620 0.630124 O\n0.062533 0.189504 0.630124 O\n0.067591 0.689504 0.630124 O\n0.562533 0.940620 0.630124 O\n0.669869 0.824895 0.402989 O\n0.733120 0.578094 0.402989 O\n0.233120 0.324895 0.402989 O\n0.169869 0.078094 0.402989 O\n0.578094 0.669869 0.402989 O\n0.824895 0.733120 0.402989 O\n0.078094 0.233120 0.402989 O\n0.324895 0.169869 0.402989 O\n0.330131 0.175105 0.597011 O\n0.266880 0.421906 0.597011 O\n0.766880 0.675105 0.597011 O\n0.830131 0.921906 0.597011 O\n0.421906 0.330131 0.597011 O\n0.175105 0.266880 0.597011 O\n0.921906 0.766880 0.597011 O\n0.675105 0.830131 0.597011 O\n0.812566 0.182047 0.632114 O\n0.819547 0.450066 0.632114 O\n0.319547 0.682047 0.632114 O\n0.312566 0.950066 0.632114 O\n0.450066 0.812566 0.632114 O\n0.182047 0.819547 0.632114 O\n0.950066 0.319547 0.632114 O\n0.682047 0.312566 0.632114 O\n0.187434 0.817953 0.367886 O\n0.180453 0.549934 0.367886 O\n0.680453 0.317953 0.367886 O\n0.687434 0.049934 0.367886 O\n0.549934 0.187434 0.367886 O\n0.817953 0.180453 0.367886 O\n0.049934 0.680453 0.367886 O\n0.317953 0.687434 0.367886 O\n0.486862 0.821161 0.402022 O\n0.915160 0.580862 0.402022 O\n0.415160 0.321161 0.402022 O\n0.986862 0.080862 0.402022 O\n0.580862 0.486862 0.402022 O\n0.821161 0.915160 0.402022 O\n0.080862 0.415160 0.402022 O\n0.321161 0.986862 0.402022 O\n0.513138 0.178839 0.597978 O\n0.084840 0.419138 0.597978 O\n0.584840 0.678839 0.597978 O\n0.013138 0.919138 0.597978 O\n0.419138 0.513138 0.597978 O\n0.178839 0.084840 0.597978 O\n0.919138 0.584840 0.597978 O\n0.678839 0.013138 0.597978 O\n0.621452 0.121452 0.522583 O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Nd-O-Rb-Te",
"density": 5.166410963223149,
"density_atomic": 0.04579872276353485,
"volume": 3580.8858872932924,
"volume_molar": 13.14914564559616,
"formula_full": "Rb14 Nd22 Te24 Br32 O72",
"formula_reduced": "Rb7Nd11Te12(Br4O9)4",
"formula_anonymous": "A7B11C12D16E36",
"energy": -994.5970351,
"energy_per_atom": -6.064616067682927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -928.0450351,
"band_gap": 3.1181,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.715000Z",
"spacegroup": 140
},
{
"id": "mp-679928",
"created_at": "2022-09-04T14:39:32.978069Z",
"structure_string": "Rb12 Pr8 N36 O108\n1.0\n13.915949 0.000000 0.000000\n0.000000 13.915949 0.000000\n0.000000 0.000000 13.915949\nRb Pr N O\n12 8 36 108\ndirect\n0.304334 0.945666 0.125000 Rb\n0.625000 0.195666 0.054334 Rb\n0.554334 0.875000 0.804334 Rb\n0.695666 0.445666 0.375000 Rb\n0.445666 0.375000 0.695666 Rb\n0.375000 0.695666 0.445666 Rb\n0.804334 0.554334 0.875000 Rb\n0.125000 0.304334 0.945666 Rb\n0.195666 0.054334 0.625000 Rb\n0.054334 0.625000 0.195666 Rb\n0.875000 0.804334 0.554334 Rb\n0.945666 0.125000 0.304334 Rb\n0.555403 0.055403 0.444597 Pr\n0.055403 0.444597 0.555403 Pr\n0.944597 0.944597 0.944597 Pr\n0.305403 0.305403 0.305403 Pr\n0.194597 0.694597 0.805403 Pr\n0.805403 0.194597 0.694597 Pr\n0.444597 0.555403 0.055403 Pr\n0.694597 0.805403 0.194597 Pr\n0.861421 0.095778 0.076040 N\n0.095778 0.076040 0.861421 N\n0.076040 0.861421 0.095778 N\n0.154222 0.388579 0.173960 N\n0.173960 0.154222 0.388579 N\n0.326040 0.845778 0.888579 N\n0.875000 0.983675 0.733675 N\n0.016325 0.233675 0.625000 N\n0.845778 0.888579 0.326040 N\n0.483675 0.766325 0.125000 N\n0.625000 0.016325 0.233675 N\n0.423960 0.138579 0.595778 N\n0.345778 0.611421 0.673960 N\n0.576040 0.638579 0.904222 N\n0.233675 0.625000 0.016325 N\n0.733675 0.875000 0.983675 N\n0.904222 0.576040 0.638579 N\n0.611421 0.673960 0.345778 N\n0.654222 0.111421 0.826040 N\n0.983675 0.733675 0.875000 N\n0.125000 0.483675 0.766325 N\n0.111421 0.826040 0.654222 N\n0.375000 0.516325 0.266325 N\n0.516325 0.266325 0.375000 N\n0.766325 0.125000 0.483675 N\n0.404222 0.923960 0.361421 N\n0.638579 0.904222 0.576040 N\n0.388579 0.173960 0.154222 N\n0.138579 0.595778 0.423960 N\n0.673960 0.345778 0.611421 N\n0.266325 0.375000 0.516325 N\n0.595778 0.423960 0.138579 N\n0.826040 0.654222 0.111421 N\n0.361421 0.404222 0.923960 N\n0.888579 0.326040 0.845778 N\n0.923960 0.361421 0.404222 N\n0.173305 0.658338 0.369496 O\n0.672197 0.074009 0.744033 O\n0.658338 0.369496 0.173305 O\n0.096832 0.400656 0.744476 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O\n0.814207 0.349992 0.797057 O\n0.175991 0.577803 0.505967 O\n0.599992 0.564207 0.952943 O\n0.826695 0.158338 0.130504 O\n0.846832 0.005524 0.650656 O\n0.952943 0.599992 0.564207 O\n0.047057 0.099992 0.935793 O\n0.547057 0.400008 0.064207 O\n0.403168 0.599344 0.244476 O\n0.505524 0.849344 0.153168 O\n0.653168 0.994476 0.150656 O\n0.369496 0.173305 0.658338 O\n0.564207 0.952943 0.599992 O\n0.349344 0.346832 0.494476 O\n0.650008 0.297057 0.685793 O\n0.494476 0.349344 0.346832 O\n0.452943 0.900008 0.435793 O\n0.346832 0.494476 0.349344 O\n0.619496 0.408338 0.576695 O\n0.349992 0.797057 0.814207 O\n0.185793 0.849992 0.702943 O\n0.327803 0.574009 0.755967 O\n0.341662 0.869496 0.326695 O\n0.994033 0.824009 0.077803 O\n0.744476 0.096832 0.400656 O\n0.685793 0.650008 0.297057 O\n0.326695 0.341662 0.869496 O\n0.408338 0.576695 0.619496 O\n0.297057 0.685793 0.650008 O\n0.150656 0.653168 0.994476 O\n0.900008 0.435793 0.452943 O\n0.494033 0.675991 0.922197 O\n0.675991 0.922197 0.494033 O\n0.324009 0.422197 0.005967 O\n0.702943 0.185793 0.849992 O\n0.074009 0.744033 0.672197 O\n0.150008 0.202943 0.314207 O\n0.755524 0.903168 0.900656 O\n0.400008 0.064207 0.547057 O\n0.880504 0.591662 0.076695 O\n0.314207 0.150008 0.202943 O\n0.244033 0.827803 0.925991 O\n0.673305 0.841662 0.630504 O\n0.153168 0.505524 0.849344 O\n0.591662 0.076695 0.880504 O\n0.577803 0.505967 0.175991 O\n0.849992 0.702943 0.185793 O\n0.827803 0.925991 0.244033 O\n0.925991 0.244033 0.827803 O\n0.091662 0.423305 0.119496 O\n0.505967 0.175991 0.577803 O\n0.064207 0.547057 0.400008 O\n0.200763 0.375000 0.450763 O\n0.005967 0.324009 0.422197 O\n0.380504 0.908338 0.923305 O\n0.799237 0.875000 0.049237 O\n0.099344 0.255524 0.596832 O\n0.576695 0.619496 0.408338 O\n0.797057 0.814207 0.349992 O\n0.077803 0.994033 0.824009 O\n0.549237 0.700763 0.125000 O\n0.903168 0.900656 0.755524 O\n0.244476 0.403168 0.599344 O\n0.625000 0.950763 0.299237 O\n0.076695 0.880504 0.591662 O\n0.908338 0.923305 0.380504 O\n0.375000 0.450763 0.200763 O\n0.202943 0.314207 0.150008 O\n0.450763 0.200763 0.375000 O\n0.596832 0.099344 0.255524 O\n0.099992 0.935793 0.047057 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"N",
"O"
],
"chemical_system": "N-O-Pr-Rb",
"density": 2.701999601796652,
"density_atomic": 0.06085627457078446,
"volume": 2694.8741301810182,
"volume_molar": 9.89567764782479,
"formula_full": "Rb12 Pr8 N36 O108",
"formula_reduced": "Rb3Pr2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.64490358,
"energy_per_atom": -6.863688436463414,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1051.44890358,
"band_gap": 3.4083,
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"is_magnetic": false,
"total_magnetization": 0.0030672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.216000Z",
"spacegroup": 212
}
]
}